Bonding Energy and Growth Habit of Lithium Niobate Single Crystals

On the basis of crystallographic structure of lithium niobate (LN), the bonding energy was quantitatively calculated by the bond valence sum model, which was employed to investigate the crystal growth. A possible relationship between the crystal growth habit and chemical bonding energy of LN crystals are found. It is found that the higher the bond energy, the slower the growth rate, and the more important the plane. The analytical results indicate that (012) plane is the most influential face for the LN crystal growth, which consists well with the standard card (JCPDS Card: 20-0631) and our previous experimental observation. The current work shows that the chemical bond analysis of LN crystals allows us to predict its growth habit and thus to obtain the expected morphology during the spontaneous growth.

Hot embossing of micro energy director for micro polymer fusion ultrasonic bonding

In order to use micro ultrasonic bonding technique to package polymer microfluidic chips, an auxiliary microstructure named micro energy director is designed and fabricated. The hot embossing process for PMMA （ polymethyl methacrylate） substrates with both concave micro channel and convex micro energy director for ultrasonic bonding is studied. The embossing processes with different embossing temperatures are simulated using Finite Element Method （FEM）. The optimized parameters are： the embossing temperature of 135 ℃ , holding time of 200 s, and the embossing pressure of 1.65 MPa. The experimental results show that the replication error between experiments and simulations is less than 2% and the replication accuracy of the microstrueture is more than 96%. The study offers a method for quick optimizing parameters for hot embossing both concave and convex microstructures.

Bonding Energy of a Molecular Orbital(Ⅱ)——Ab initio Calculation

Calculation of the bonding energy of a molecular orbital for a series of small molecules has been carried out by using ab initio STO-3G method. The results obtained demonstrate that the concept of the molecular orbital bonding energy is applicable for judging whether a molecular orbital is bonding, nonbonding or antibonding besides Mulliken overlap criterion.

Estimation of Intramolecular Hydrogen-bonding Energy via the Substitution Method

The intramolecular hydrogen-bonding energies for eighteen molecules were calculated based on the substitution method, and compared with those predicted by the cis-trans method. The energy values obtained from two methods are close to each other with a correlation coefficient of 0.96. Furthermore, the hydrogen-bonding energies based on the substitution method are consistent with the geometrical features of intramolecular hydrogen bonds. Both of them demonstrate that the substitution method is capable of providing a good estimation of intramolecular hydrogen-bonding energy.

First-principles investigation of cohesive energy and electronic structure in vanadium phosphides

First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds,such as V3P,V2P,VP,VP2 and VP4. Cohesive energy of five types of vanadium phosphide compounds was calculated to assess their structural stability. The charge density distribution and densities of states of vanadium phosphides were discussed to study further their electronic structures. The results show that the structure of metal-rich compounds is considerably more stable than the phosphorus-rich compositions,and covalent bond exists between the V and P atoms of V3P,V2P,VP,VP2 and VP4.

Mineral cleavage nature and surface energy: Anisotropic surface broken bonds consideration

The population of surface broken bonds of some typical sulfide, oxide and salt-type minerals which may belong to cubic, tetragonal, hexagonal, or orthorhombic system, were calculated. In terms of the calculation results, the cleavage natures of these minerals were analyzed, and the relationship between surface broken bonds density and surface energy was also established. The results show that the surface broken bonds properties could be used to predict the cleavage nature of most of minerals, and the predicted cleavage planes agree well with those reported in previous literature. Moreover, this work explored a rule that, surface broken bonds density is directly related to surface energy with determination coefficient（R2） of over 0.8, indicating that the former is a dominant factor to determine the latter. Therefore, anisotropic surface broken bonds density can be used to predict the stability of mineral surface and the reactivity of surface atoms.

Bonding Performance of Wood Treatment by Oxygen and Nitrogen Cold Plasma

In the test, woods were treated by N2, O2 cold plasma with the processing power 300 W, which last for 5 min; subsequently, the treated woods were bonded with MUF to valve the bonding performance, the contact angles of the treated/un- treated wood were tested. The chemical composition on the surface of wood with or without N2 cold plasma treatment was also studied by X-ray photoelectron spec- troscopy （XPS）. The results showed： the contact angles of the surface decreased; the surface free energy increased evidently that treated by N2 or O2 cold plasma; the average bonding performance of wood that treated by cold plasma （whether N2 or O2） increased obviously and more than 50% was proved compared with that un- treated by cold plasma. The XPS analysis showed the atomic ratio O/C has in- creased, and more groups were oxidized or more peroxides were formed on the surface of wood; N element was introduced to the wood surface after nitrogen cold plasma treatment and it was estimated to the group of -NH2.

Interacting Light Paths Attract KELEA (Kinetic Energy Limiting Electrostatic Attraction) and Can Lead to the Activation of Water

Water can acquire a kinetic activity, which is attributed to the absorption of an environmental force termed KELEA (kinetic energy limiting electrostatic attraction). This activity can lead to increased volatility of the water that can be measured as the progressive weight loss in closed but not completely sealed containers. It has been proposed that KELEA is a natural force required to prevent the fusion and possible annihilation of electrostatically attracted opposite electrical charges. As such, it may be especially available where there is a convergence of force fields of opposing electrical charges. At least conceptually, this may arise with facing light sources with centrally directed light beams. An oscillating attraction and release of KELEA may be facilitated by repetitively disrupting the light paths using an overhead flashing light source. This paper reports on preliminary studies that are based on this premise. Although not proving the premise, the reported experiments do indicate a simple method for activating water. Moreover, the described procedure should allow for further exploration of the underlying mechanism of water activation. The procedure involves the use of four, diagonally placed regular LED traffic lights, with an overhead strobe light. The volatility of water samples in closed but not completely sealed glass vials placed within the lighted area significantly increases in a manner that persists well beyond the periods of light exposure. The paper further shows that activated water can indirectly lead to the activation of nearby water. The reported observations are of both practical and theoretical importance.

Is HOMO Energy Level a Good Parameter to Characterize Antioxidant Activity

Semiempirical quantum chemical method AM1 was employed to calculate the highest occupied molecular orbital (HOMO) energy levels (E-HOMO) for various types of antioxidants. It was verified that the correlation between logarithm of free radical scavenging rate constants (1gks) and E-HOMO substantially arises from the correlation between E-HOMO and O-H bond dissociation energies (BDE) of antioxidants. Furthermore, E-HOMO were poorly correlated with the logarithm of relative free radical scavenging rate constants (1gk(3)/k(1)) for various types of antioxidants that possess complex structures (r = 0.5602). So in a broad sense, E-HOMO was not an appropriate parameter to characterize the free radical scavenging activity of antioxidants.

Temperature effect in thermosonic wire bonding

The temperature effect on bonding strength and ultrasonic transmission in a PZT transducer system was investigated. The results show that, the temperature change influences the material features of the bonding interface, such as elastic modulus, tensile strength of gold ball and Ag substrate, which results in different bonding strengths. Moreover, the temperature change also influences the impedance and dissipative ultrasonic energy in the PZT system. The current signal of PZT transducer was analyzed by join time-frequency analysis, which can reveal the current change in a bonding process more clearly and completely. The analysis shows that the bonding parameters influence mutually. These results can help build some criteria for parameter match and optimization in wire bonding processes.

Surface energetic and bonding characteristics of tetrahexahedral platinum nanocrystals enclosed by high-index facets

This paper uses a molecular static approach with a many-body potential to investigate the surface energetic and bonding characteristics of tetrahexahedral platinum nanocrystals enclosed by high-index facets such as {210}, {310}, {410}, {520} and {730}. It mainly focuses on the effect of crystal size and surface Miller index on these characteristics. The results show that the surface energy and dangling bond density increase with decreasing diameter of tetrahexahedral nanocrystals and generally show an order of {210} 〉{730}〉 {520} 〉 {310} 〉 {410}. However, this order is not valid at crystal sizes below 7 nm or so. The results of corresponding surfaces are also presented for comparison.

Investigation of Highly Designable Dented Structures in HP Model with Hydrogen Bond Energy

Some highly designable protein structures have dented on the surface of their native structures, and are not full compactly folded. According to hydrophobic-polar （HP） model the most designable structures are full compactly folded. To investigate the designability of the dented structures, we introduce the hydrogen bond energy in the secondary structures by using the secondary-structure-favored HP model proposed by Ou-yang etc. The result shows that the average designability increases with the strength of the hydrogen bond. The designabilities of the structures with same dented shape increase exponentially with the number of secondary structure sites. The dented structures can have the highest designabilities for a certain value of hydrogen bond energy density.

Bonding Energies and Structural Study of Alkylaluminium

Neutral aluminium alkyls are well known to act as ethylene oligomerization and polymerization catalysts and cocatalysts.On the basis of the full optimization of alkylaluminium compounds with Gaussian 98 program package at the B3LYP/6-31G＊＊ level,the selected structures and bonding energies were investigated extensively.The geometries and bonding energies of AlR3（R = H,CH3,C2H5,C3H7,C4H9） and Al（C2H5）2R＇（R＇ = C2H5,C3H7,C4H9,C5H11,C6H13） were investigated extensively,and we found that,along with the prolongation of carbon chains the terminal C-C bond is shortened gradually until to a constant value of about 0.1532 nm in C4H9;and the bonding energy almost remains constant.The dative bonding of C2H4 to Al（C2H5）3,whose bonding energy is only 15.30 kJ/mol,is very weak.

Changing Rules of Bonding Electron Pair Correlation Energies of CH_3X (X=F,OH,NH_2) Systems

The pair correlation energy of bonding electrons is used and analyzed in the cal- culation of CH and CY (Y = F, O, N) bonding electron pairs in CH3X (X = F, OH, NH2) isoelec- tronic systems based on intra- and interpair correlation energy results at both MP2-OPT2/6- 311++G(d) and MP2-OPT2/cc-pVtz levels with MELD program. Comparison of two set results shows that cc-pVtz and 6-311++G(d) give more correlation energy of valence electrons and innermost core electron pairs, respectively in these systems, resulting that the total correlation energy with cc-pVtz basis of each system is larger than that with 6-311++G(d). Investigations of pair correlation energy show that with the decrease of electronegativity of X atom and the increase of H atoms in these CH3X (X = F, OH, NH2) systems, the pair correlation energy of 1sC2 of the C atoms is transferable, and the correlation energy of CH bonding electron pair with little changes is of approximate transferability, while those of CY (CF, CO, CN) bonding electron pair decrease in a large extent from CH3F through CH3OH to CH3NH2 molecules. It is suggested that the study of pair correlation energy of bonding electrons will further deepen the understanding of electron corre- lation effect from traditional chemical bonding concept.

THE CALCULATION OF THE COHESIVE ENERGY OFГPHASE IN THE TRANSITIONAL LAYER FE ZN OF HEAT GALVANIZED SHEET USED IN CARS

hethesisanalysesthevalenceelectronstructuresof phase Γin Fe Zn transitionallayerof heat galvanized sheet used in cars by applying the Empirical Electron Theory of Solids andMolecules, and calculatesthebond energy ofthe major bondsand cohesiveenergy ofcrystals,from which we draw theconclusion:sincecrystal has alargercohesiveenergy, it has higherhardness, butsinceitsbondenergyisratherlow ,itiseasytobreak under pressurefrom out side, and thecrackiseasytocome up andspreadin phase Γ.

The Influence of the Exchange-Correlation Functional on the Non-Interacting Kinetic Energy and Its Implications for Orbital-Free Density Functional Approximations

In this work it is shown that the kinetic energy and the exchange-correlation energy are mutual dependent on each other.This aspect is first derived in an orbital-free context.It is shown that the total Fermi potential depends on the density only,the individual parts,the Pauli kinetic energy and the exchange-correlation energy,however,are orbital dependent and as such mutually influence each other.The numerical investigation is performed for the orbital-based non-interacting Kohn-Sham system in order to avoid additional effects due to further approximations of the kinetic energy.The numerical influence of the exchange-correlation functional on the non-interacting kinetic energy is shown to be of the orderof a few Hartrees.For chemical purposes,however,the energetic performance as a function of the nuclear coordinates is much more important than total energies.Therefore,the effect on the bond dissociation curve was studied exemplarily for the carbon monoxide.The data reveals that,the mutual influence between the exchange-correlation functional and the kinetic energy has a significant influence on bond dissociation energies and bond distances.Therefore,the effect of the exchange-correlation treatment must be considered in the design of orbital-free density functional approximations for the kinetic energy.

Average Bond Energy and Fermi Level on Free Electronic Band Model

On the basis of free-electronic bands, the Fermi energy is calculated by summing the band eigenvalues over Brillouin-zones ,and the results may lead to understand the physical basis of the average-bond-energy model in the calculation of valence-band offsets.

STUDIES ON PROCESS AND STABILITY OF BONDED Sm_2TM_(17)MAGNETS WITH HIGH COERCIVITY AND HIGH ENERGY PRODUCT

The process of the epoxy-bonded Sm_2TM_(17) magnets includes:(1)after melting,the ingots are treated by solid soluiion,and then aged and pulverized;(2)the obtained alloy powder is mixed with epoxy resin bind- er;(3)the mixture is pressed in a magnetic field;(4)the compacts are cured.When the SmCo_(4.9)Fe_(2.7)Cu_(0.54)Zr_(0.13) alloy is heat treated and pressed with optimum pressing parameters,the high quality bonded magnets with B_r=8250 G,_iH_c=13000 Oe,and(BH)_(max)=16MGOe can be obtained.The stability of the magnets is studied also.The irreversible loss of O.C.(open circuit)remanence B_r in the temperature range between 25 and 150℃,is less than 4%.The average temperature coefficient at temperatures between 25 and 70℃ is-0.03%/℃.The magnets obtained have heat resistance up to 130℃ even in long-term service, and have good corrosion resistance in acid,alkali and salt solutions.

Covalent electron density analysis and surface energy calculation of gold with the empirical electron surface model

Based on the empirical electron surface model （EESM）,the covalent electron density of dangling bonds （CEDDB） was calculated for various crystal planes of gold,and the surface energy was calculated further.Calculation results show that CEDDB has a great influence on the surface energy of various index surfaces and the anisotropy of the surface.The calculated surface energy is in agreement with experimental and other theoretical values.The calculated surface energy of the close-packed （111） surface has the lowest surface energy,which agrees with the theoretical prediction.Also,it is found that the spatial distribution of covalent bonds has a great influence on the surface energy of various index surfaces.Therefore,CEDDB should be a suitable parameter to describe and quantify the dangling bonds and surface energy of various crystal surfaces.

Preparation of silicon carbide nitride films on Si substrate by pulsed high-energy density plasma

Thin films of silicon carbide nitride （SiCN） were prepared on （111） oriented silicon substrates by pulsed high-energy density plasma （PHEDP）. The evolution of the chemical bonding states between silicon, nitrogen and carbon was investigated as a function of discharge voltage using X-ray photoelectron spectroscopy. With an increase in discharge voltage both the C 1s and N 1s spectra shift to lower binding energy due to the formation of C--Si and N--Si bonds. The Si--C--N bonds were observed in the deconvolved C ls and N ls spectra. The X-ray diffractometer （XRD） results show that there were no crystals in the films. The thickness of the films was approximately 1-2 μm with scanning electron microscopy （SEM）.